Article
Chemistry, Physical
Lalmuanchhana, Bernard Lalroliana, Ramesh Chandra Tiwari, Lalhriatzuala, Ramakrishna Madaka
Summary: Based on density functional theory, the study shows that transition metal decorated ZnO monolayers are effective in improving the adsorption properties and capacities for CO and NO gases, indicating their potential application in industrial safety monitoring.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ho Viet Thang
Summary: Doping heteroatoms is an effective method for enhancing the electronic properties of ZnO materials for desired applications. This study investigates the effects of different dopant metals on the electronic and adsorption properties of ZnO(1010) using DFT + U calculations. The research shows that Cu dopant significantly enhances the adsorption characteristics of ZnO materials. This study will be beneficial for designing appropriate materials for adsorption and catalytic applications.
Article
Chemistry, Physical
Oscar Hurtado-Aular, Rafael Anez, Anibal Sierraalta
Summary: This study investigates the adsorption behavior of Cu, Ag, or Au on the surface of WO3, as well as the adsorption of CO molecules. The results show that the adsorption of Cu, Ag, and Au atoms induces changes in the surface electronic structure, while the adsorption of CO leads to a reduction in band gap. The findings provide insights for the potential applications of WO3 in gas sensing chemistry and photocatalysis.
Article
Chemistry, Physical
Cagil Kaderoglu, Amir Nasser Shamkhali, Fatemeh Safdari, Marjan Abedi, Sinasi Elliatioglu
Summary: Plasmonic properties of transition metal atoms on graphene surfaces were studied, showing blue shifts of in-plane plasmon peaks after CO adsorption and different characteristics between metal adatom and CO adsorption.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Li Sun
Summary: The adhesion energy, interfacial energy, interfacial fracture toughness, electronic structure, and valence bond of the Fe3O4 (001)/FeCr2O4 (001) interface were studied using first principles density functional method. Among 12 interface models with different terminal combinations, Model E composed of Fe3O4 (001) - FeO termination/FeCr2O4 (001) - Fe termination showed the maximum adhesion work and highest interfacial fracture toughness, making it the most stable thermodynamically. The electronic structure revealed the presence of ionic covalent and metallic bonds at the interface.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Adina Stegarescu, Humberto Cabrera, Hanna Budasheva, Maria-Loredana Soran, Ildiko Lung, Francesca Limosani, Dorota Korte, Matteo Amati, Gheorghe Borodi, Irina Kacso, Ocsana Opris, Monica Dan, Stefano Bellucci
Summary: This study demonstrates the adsorption and photodegradation capabilities of modified multi-walled carbon nanotubes (MWCNTs) using tartrazine as a model pollutant. The optimal adsorption conditions are pH 4 for MWCNT-COOH/Fe3O4 and pH 3 for MWCNT-COOH/Fe3O4/NiO. The predominant degradation process is through photodegradation rather than adsorption.
Article
Chemistry, Physical
Nan Li, Jin Wang, Junxia Wang, Yan Wang, Yuhao Fu, Jianzhou Zhao
Summary: In this work, the adsorption mechanism of uranyl on montmorillonite was studied using first-principles DFT + U calculation. The adsorption energy, geometry configuration, and electronic properties of the systems were systematically investigated. It was found that the adsorption of uranyl depended on the number of water ligands and their positions in the interlayer of montmorillonite. The study also showed that the migration of uranyl within the interlayer could be inhibited by hydrogen bonding with water ligands.
APPLIED SURFACE SCIENCE
(2023)
Article
Environmental Sciences
Sheng-Hui Yu, Yan Wang, Yi-Yuan Wan, Jun-Kang Guo
Summary: A novel hierarchically nanostructured magnetite (Fe3O4) was successfully synthesized without surfactants using microwave-assisted reflux method. The prepared Fe3O4 exhibited excellent adsorption ability towards Sb with maximum adsorption capacities of 154.2 mg.g(-1) for Sb(III) and 161.1 mg.g(-1) for Sb(V), respectively. The Fe3O4 could be easily regenerated and reused multiple times without compromising its adsorption performance, making it a potentially sustainable and efficient material for antimony removal.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Construction & Building Technology
Yue Zhang, Qingqing Xu, Ming Sun, Chuansheng Xiong, Pan Wang, Zheng Chen, Guoxing Sun, Jing Guan, Zhiheng Ding, Mengmeng Li, Dongshuai Hou
Summary: The study found that vitamin B3 formed the most stable adsorption structure on the gamma-FeOOH surface with the lowest adsorption energy. Van der Waals force and solvent effect play important roles in the adsorption process, and stronger adsorption is indicated by more chemical bond formations.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Elaheh Mohebbi, Eleonora Pavoni, Davide Mencarelli, Pierluigi Stipa, Luca Pierantoni, Emiliano Laudadio
Summary: In this study, the structural, electronic, magnetic, and optical properties of the VO2(B) polymorph were investigated using first-principles calculations based on density functional theory. Different optimized structures and their bandgaps, magnetic properties, and optical properties were obtained through calculations using various exchange-correlation functionals. The theoretical framework established in this study provides useful insights for the future applications of VO2(B) in electronics and optoelectronics.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Physical
David Vazquez-Parga, Anabel Jurado, Alberto Roldan, Francesc Vines
Summary: The adsorption and dissociation behaviors of carbon monoxide (CO) on 81 different transition metal surfaces were studied using density functional theory calculations. The study found that late-stage face-centered cubic transition metals weakly adsorb CO perpendicularly, while early-stage body-centered cubic transition metals have strong adsorption capacity. The d-band center was identified as the most effective descriptor for predicting the adsorption and co-adsorption behavior of CO, as well as activation energies.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Xiaoke Li, Joachim Paier
Summary: This study discusses the formation of carbonate and oxalate species on a Co-modified magnetite surface, comparing the results obtained from different electronic structure methods. The findings suggest that the oxalate species may be more stable on the surface. Scanning tunneling microscopy is recommended to directly confirm the formation of surface oxalate species.
Article
Chemistry, Inorganic & Nuclear
Dmitry A. Aksyonov, Irina Varlamova, Ivan A. Trussov, Aleksandra A. Savina, Anatoliy Senyshyn, Keith J. Stevenson, Artem M. Abakumov, Andriy Zhugayevych, Stanislav S. Fedotov
Summary: This study provides a comprehensive characterization of various OH point defects in LiFePO4, including their formation, dynamics, and localization. It is demonstrated that OH groups can effectively stabilize vacancies at Li, Fe, and P sites, and the presence of these defects is confirmed in hydrothermally synthesized deuterium-enriched LiFePO4.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Applied
Przemyslaw J. Jodlowski, Klaudia Dymek, Grzegorz Kurowski, Kornelia Hyjek, Anna Boguszewska-Czubara, Barbara Budzynska, Anna Pajdak, Lukasz Kuterasinski, Witold Piskorz, Piotr Jelen, Maciej Sitarz
Summary: Mephedrone is a widely abused stimulant due to its psychoactive effects and low price. This study focuses on the characterization and removal of Mephedrone using zirconium-based metal-organic frameworks (MOFs), and found that the adsorption efficiency and kinetics are strongly influenced by the MOF structure parameters.
MICROPOROUS AND MESOPOROUS MATERIALS
(2023)
Article
Chemistry, Applied
Lu Chen, Xinping Wu, Xueqing Gong
Summary: In this study, density functional theory calculations were used to investigate the reactivity of Pd- and Zr-doped CeO2(111) surfaces at different locations. The results show that both Pd and Zr doping can activate the surface lattice O and lower the energy barriers of CO oxidation. However, the promotion effect of Zr doping is limited to the first surface layer, while Pd doping can greatly enhance surface activity even below the surface. CO2 can be directly generated on Pd-doped surfaces through the reaction between CO and surface O, while on Zr-doped surfaces, the formation of surface intermediate CO2d- may restrict the release of CO2 by further oxidation to carbonates. Electronic analysis reveals that the doped Pd exists as Pd4+ and has stronger electron affinity, facilitating the transformation from Pd4+ to Pd2+ and the direct formation of CO2 during CO oxidation. Published by Elsevier B.V. All rights reserved.
JOURNAL OF RARE EARTHS
(2023)
Article
Chemistry, Organic
Lingxia Jin, Mengdan Lv, Shengnan Shi, Jiufu Lu, Qin Wang, Xiaohu Yu, Wendeng Huang
Summary: The research indicates that the electron densities at N3 sites of 5-formylcytosine and 5-carboxylcytosine are decreased, which is a crucial step in DNA mutations. The solvent water affects the activation free energies of isomerization paths, but they are still more favorable in aqueous solution. The study is of significance for distinguishing different DNA bases.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Hongqiang Jin, Peipei Li, Peixin Cui, Jinan Shi, Wu Zhou, Xiaohu Yu, Weiguo Song, Changyan Cao
Summary: Modulating the atomic coordination structure has been proven to be a promising strategy for improving catalytic performance. In this study, the authors introduce an atomic Co1/NPC catalyst with unsymmetrical single Co1N3P1 sites, which exhibits high activity and chemoselectivity in the hydrogenation of functionalized nitroarenes.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Shamraiz Hussain Talib, Xiaohu Yu, Zhansheng Lu, Khalil Ahmad, Tongtong Yang, Hai Xiao, Jun Li
Summary: The study proposes a new strategy for NH3 synthesis using a transition metal single-atom catalyst anchored on a phosphomolybdic acid cluster under mild conditions, with the enzymatic pathway showing the highest efficiency. The Mo-1/PMA catalyst enhances N-2 adsorption, stabilizes N2H* species, and hinders the hydrogen evolution reaction, leading to improved eNRR selectivity. The results provide valuable insights for NH3 synthesis with high efficiency and low cost using single-atom catalysts at ambient temperature.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Chemistry, Physical
Hongtao Wang, Lichao Wang, Lihong Cheng, Gang Feng, Xiaohu Yu
Summary: The adsorption and stability of Cun clusters on CuAlO2 (1120) surface and oxygen defective CuAlO2 (1120) surface were systematically researched, showing stronger adsorption on the defective surface due to increased charge transfer. The stability under CO pressure was analyzed using atomic thermodynamics phase diagrams.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Yuxian Guo, Xiaohu Yu, Qi Yu, Yuan Li, Yubin Liu, Caibin Zhao, Lingxia Jin, Zhong Liu, Jun Li
Summary: This study systematically investigates the properties of transition metals doped on Cu2O surfaces and identifies 60 new stable potential single-atom catalysts and single-cluster catalysts. The results show that single-atom catalysts prefer to form on Cu2O(111) surface, while single-cluster catalysts prefer Cu2O(110) surface. The binding and formation energies of the catalysts exhibit two peaks along the d-series of transition metals, and the spin states of the catalysts show periodic variation trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Chengkai Jin, Lihong Cheng, Gang Feng, Runping Ye, Zhang-Hui Lu, Rongbin Zhang, Xiaohu Yu
Summary: Using DFT-D3 method, the adsorption of 15 types of transition metal clusters on graphene and N-doped graphene was systematically studied. The results show that clusters adsorbed on N-Gr surface have stronger interaction compared to those on Gr surface, while 3d series clusters exhibit similar geometries on both surfaces. The migration of preferred adsorption sites for transition metals is different on Gr and N-Gr surfaces, and the charge transfer is lower on N-Gr surface due to a change in growth mechanism. Additionally, clusters on N-Gr surface disperse more and exhibit a three-dimensional growth mode on Gr.
Article
Chemistry, Physical
Weiming Chen, Peipei Li, Jia Yu, Peixin Cui, Xiaohu Yu, Weiguo Song, Changyan Cao
Summary: MXenes analogues supported metal single atoms show enhanced electronic structure modification through in-situ doping with NiCl2 molten salt etching method. These materials exhibit excellent response sensitivity, selectivity, and stability in gas sensing applications.
Article
Chemistry, Physical
Hongqiang Jin, Peixin Cui, Changyan Cao, Xiaohu Yu, Runqing Zhao, Ding Ma, Weiguo Song
Summary: Regulating the density of metal single atoms and exploring their interaction can enhance the performance of single-atom catalysts (SACs). In this study, a series of Cu SACs with densities ranging from 0.1 to 2.4 atoms/nm2 were produced. It was found that the catalytic activity in the benzene hydroxylation reaction was proportional to the Cu single-atom density. Mechanistic studies revealed that the interactions among neighboring single-atom moieties in ultra-high-density Cu SACs altered the electronic structures of Cu single atoms, resulting in stronger center dot OH adsorption, which improved the benzene hydroxylation reaction by suppressing the formation of O2.
Article
Chemistry, Multidisciplinary
Hongqiang Jin, Runqing Zhao, Peixin Cui, Xiaolong Liu, Jie Yan, Xiaohu Yu, Ding Ma, Weiguo Song, Changyan Cao
Summary: The study reports a new Sabatier phenomenon in hydrogenation reactions induced by single-atom density at the atomic scale. A series of Ir single-atom catalysts (SACs) with a predominantly Ir-1-P-4 coordination structure are produced. The study reveals the Sabatier principle as an insightful guidance for the rational design of more efficient and practicable SACs for hydrogenation reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Zixuan Zhao, Hongtao Wang, Qi Yu, Soumendra Roy, Xiaohu Yu
Summary: This review summarizes the recent advances in photo- and electrocatalytic CO2RR on Cu2O-based catalysts. The basic principles of CO2RR on Cu2O-based catalysts are briefly reviewed, along with various strategies to enhance their catalytic performance. Potential strategies for further promoting CO2RR are also suggested.
APPLIED CATALYSIS A-GENERAL
(2023)
Article
Chemistry, Multidisciplinary
Lijun Geng, Xiaohu Yu, Zhixun Luo
Summary: Isolated clusters provide an ideal platform to investigate the evolution of magnetic order and tailor molecule-based magnets. In this study, gas-collisional reactions of Fe clusters (n = 7-31) with oxygen were observed, revealing that only larger clusters (n ≥ 15) exhibit O2 intake. Interestingly, Fe17O10- with distinct inertness and an accordion-like structure was observed. These findings provide insights into the stability and spin accommodation of strongly ferromagnetic iron cluster oxides, which have potential applications in high-density energy storage and spintronics microdevices.
COMMUNICATIONS CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Liyun Jiang, Qingqing Yang, Zhaoming Xia, Xiaohu Yu, Mengdie Zhao, Qiping Shi, Qi Yu
Summary: The reduction of CO2 into chemical products is an efficient method to combat global warming. Single-atom catalysts (SACs) with defined active sites and tunable electronic structures show enhanced activity and selectivity for CO2 conversion. This review summarizes recent progress in quantum-theoretical studies on electrochemical and photochemical conversion of CO2 using SACs, discusses the calculated products, and explores the challenges and pathways for improving the efficiency of CO2 reduction.
Article
Chemistry, Physical
Hongqiang Jin, Peixin Cui, Changyan Cao, Xiaohu Yu, Runqing Zhao, Ding Ma, Weiguo Song
Summary: Regulating the density of metal single atoms and exploring their interaction can enhance the performance of single-atom catalysts. In this study, copper single-atom catalysts were synthesized and it was found that the catalytic activity is proportional to the density of copper single atoms. Mechanistic studies revealed that the interactions among neighboring single-atom moieties in high-density copper single-atom catalysts alter the electronic structures, leading to improved adsorption and suppressing side reactions. The ultrahigh-density copper single-atom catalyst exhibited significantly higher activity and utilization efficiency compared to previous reports, providing a practical catalyst for phenol production.
Article
Chemistry, Multidisciplinary
Jiarui Wu, Donghai Wu, Haobo Li, Yanhao Song, Wenjing Lv, Xiaohu Yu, Dongwei Ma
Summary: This study explores the effect of coordination engineering on the catalytic behaviors of double-atom catalysts (DACs) for electrocatalytic nitrogen reduction reaction (NRR) through first-principles calculations. The results show that adjusting the coordination environment of DACs can significantly enhance their activity and selectivity for NRR. This highlights the importance of coordination engineering in developing DACs for electrocatalytic reactions.
Article
Chemistry, Physical
Haojie Liang, Bin Zhang, Peng Gao, Xiaohu Yu, Xingchen Liu, Xinchun Yang, Huibin Wu, Liming Zhai, Shichao Zhao, Guofu Wang, Alexander P. van Bavel, Yong Qin
Summary: In this study, superstable Co single atom catalysts were synthesized using atomic layer deposition method, showing high CO selectivity and stability, and a reaction mechanism was proposed.
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
